(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C232H355Cl8N39O41 — CID 160921361

IUPAC(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1Cc2ccccc2C1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1.CC(C)(C)[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C.NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C1CCCCC1)C2(Cl)Cl
InChIInChI=1S/C33H51N5O5.C30H48N4O6.C29H37Cl2N5O5.C29H43Cl2N5O5.C29H45Cl2N5O5.C29H47N5O5.C27H41Cl2N5O5.C26H43N5O5/c1-31(2,3)26(36-30(43)37-33-13-18-9-19(14-33)11-20(10-18)15-33)29(42)38-16-21-23(32(21,4)5)24(38)28(41)35-22(25(39)27(34)40)12-17-7-6-8-17;1-29(2,3)16-40-28(39)33-22(18-12-7-6-8-13-18)27(38)34-15-19-21(30(19,4)5)23(34)26(37)32-20(24(35)25(31)36)14-17-10-9-11-17;1-28(2,3)35-27(41)34-21(17-11-15-6-4-5-7-16(15)12-17)26(40)36-13-18-20(29(18,30)31)22(36)25(39)33-19(10-14-8-9-14)23(37)24(32)38;30-29(31)19-15-36(23(21(19)29)26(39)34-20(24(37)25(32)38)14-16-8-7-9-16)27(40)22(17-10-3-1-4-11-17)35-28(41)33-18-12-5-2-6-13-18;1-15(28(2,3)4)33-27(41)35-21(17-11-6-5-7-12-17)26(40)36-14-18-20(29(18,30)31)22(36)25(39)34-19(23(37)24(32)38)13-16-9-8-10-16;1-28(2,3)33-27(39)32-21(17-12-7-6-8-13-17)26(38)34-15-18-20(29(18,4)5)22(34)25(37)31-19(23(35)24(30)36)14-16-10-9-11-16;1-26(2,3)33-25(39)32-19(15-10-5-4-6-11-15)24(38)34-13-16-18(27(16,28)29)20(34)23(37)31-17(21(35)22(30)36)12-14-8-7-9-14;1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h17-24,26H,6-16H2,1-5H3,(H2,34,40)(H,35,41)(H2,36,37,43);17-23H,6-16H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39);4-7,14,17-22H,8-13H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41);16-23H,1-15H2,(H2,32,38)(H,34,39)(H2,33,35,41);15-22H,5-14H2,1-4H3,(H2,32,38)(H,34,39)(H2,33,35,41);16-22H,6-15H2,1-5H3,(H2,30,36)(H,31,37)(H2,32,33,39);14-20H,4-13H2,1-3H3,(H2,30,36)(H,31,37)(H2,32,33,39);13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t18?,19?,20?,21-,22-,23-,24-,26+,33?;19-,20-,21-,22-,23-;18-,19-,20-,21-,22-;19-,20-,21-,22-,23-;15?,18-,19-,20-,21-,22-;18-,19-,20-,21-,22-;16-,17-,18-,19-,20-;15-,16-,17-,18-,20+/m00000000/s1
InChIKeySSBOZZFVLGVUNQ-MBHQPANLSA-N
MW4630.25 g/mol
LogP19.56
Rot. Bonds75

About (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 160921361) has the molecular formula C232H355Cl8N39O41 and a molecular weight of 4630.25 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID160921361
Molecular FormulaC232H355Cl8N39O41
Molecular Weight4630.25 g/mol
Exact Mass4623.44
IUPAC Name(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1Cc2ccccc2C1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1.CC(C)(C)[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C.NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C1CCCCC1)C2(Cl)Cl
InChIInChI=1S/C33H51N5O5.C30H48N4O6.C29H37Cl2N5O5.C29H43Cl2N5O5.C29H45Cl2N5O5.C29H47N5O5.C27H41Cl2N5O5.C26H43N5O5/c1-31(2,3)26(36-30(43)37-33-13-18-9-19(14-33)11-20(10-18)15-33)29(42)38-16-21-23(32(21,4)5)24(38)28(41)35-22(25(39)27(34)40)12-17-7-6-8-17;1-29(2,3)16-40-28(39)33-22(18-12-7-6-8-13-18)27(38)34-15-19-21(30(19,4)5)23(34)26(37)32-20(24(35)25(31)36)14-17-10-9-11-17;1-28(2,3)35-27(41)34-21(17-11-15-6-4-5-7-16(15)12-17)26(40)36-13-18-20(29(18,30)31)22(36)25(39)33-19(10-14-8-9-14)23(37)24(32)38;30-29(31)19-15-36(23(21(19)29)26(39)34-20(24(37)25(32)38)14-16-8-7-9-16)27(40)22(17-10-3-1-4-11-17)35-28(41)33-18-12-5-2-6-13-18;1-15(28(2,3)4)33-27(41)35-21(17-11-6-5-7-12-17)26(40)36-14-18-20(29(18,30)31)22(36)25(39)34-19(23(37)24(32)38)13-16-9-8-10-16;1-28(2,3)33-27(39)32-21(17-12-7-6-8-13-17)26(38)34-15-18-20(29(18,4)5)22(34)25(37)31-19(23(35)24(30)36)14-16-10-9-11-16;1-26(2,3)33-25(39)32-19(15-10-5-4-6-11-15)24(38)34-13-16-18(27(16,28)29)20(34)23(37)31-17(21(35)22(30)36)12-14-8-7-9-14;1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h17-24,26H,6-16H2,1-5H3,(H2,34,40)(H,35,41)(H2,36,37,43);17-23H,6-16H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39);4-7,14,17-22H,8-13H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41);16-23H,1-15H2,(H2,32,38)(H,34,39)(H2,33,35,41);15-22H,5-14H2,1-4H3,(H2,32,38)(H,34,39)(H2,33,35,41);16-22H,6-15H2,1-5H3,(H2,30,36)(H,31,37)(H2,32,33,39);14-20H,4-13H2,1-3H3,(H2,30,36)(H,31,37)(H2,32,33,39);13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t18?,19?,20?,21-,22-,23-,24-,26+,33?;19-,20-,21-,22-,23-;18-,19-,20-,21-,22-;19-,20-,21-,22-,23-;15?,18-,19-,20-,21-,22-;18-,19-,20-,21-,22-;16-,17-,18-,19-,20-;15-,16-,17-,18-,20+/m00000000/s1
InChIKeySSBOZZFVLGVUNQ-MBHQPANLSA-N
XLogP19.56
TPSA1202.80 Ų
H-Bond Donors31
H-Bond Acceptors41
Rotatable Bonds75
Heavy Atoms320
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004630.25
LogP ≤ 519.56
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1041

Analyze (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 160921361) is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1Cc2ccccc2C1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1.CC(C)(C)[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C.NC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C1CCCCC1)C2(Cl)Cl.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is SSBOZZFVLGVUNQ-MBHQPANLSA-N. The full InChI is InChI=1S/C33H51N5O5.C30H48N4O6.C29H37Cl2N5O5.C29H43Cl2N5O5.C29H45Cl2N5O5.C29H47N5O5.C27H41Cl2N5O5.C26H43N5O5/c1-31(2,3)26(36-30(43)37-33-13-18-9-19(14-33)11-20(10-18)15-33)29(42)38-16-21-23(32(21,4)5)24(38)28(41)35-22(25(39)27(34)40)12-17-7-6-8-17;1-29(2,3)16-40-28(39)33-22(18-12-7-6-8-13-18)27(38)34-15-19-21(30(19,4)5)23(34)26(37)32-20(24(35)25(31)36)14-17-10-9-11-17;1-28(2,3)35-27(41)34-21(17-11-15-6-4-5-7-16(15)12-17)26(40)36-13-18-20(29(18,30)31)22(36)25(39)33-19(10-14-8-9-14)23(37)24(32)38;30-29(31)19-15-36(23(21(19)29)26(39)34-20(24(37)25(32)38)14-16-8-7-9-16)27(40)22(17-10-3-1-4-11-17)35-28(41)33-18-12-5-2-6-13-18;1-15(28(2,3)4)33-27(41)35-21(17-11-6-5-7-12-17)26(40)36-14-18-20(29(18,30)31)22(36)25(39)34-19(23(37)24(32)38)13-16-9-8-10-16;1-28(2,3)33-27(39)32-21(17-12-7-6-8-13-17)26(38)34-15-18-20(29(18,4)5)22(34)25(37)31-19(23(35)24(30)36)14-16-10-9-11-16;1-26(2,3)33-25(39)32-19(15-10-5-4-6-11-15)24(38)34-13-16-18(27(16,28)29)20(34)23(37)31-17(21(35)22(30)36)12-14-8-7-9-14;1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h17-24,26H,6-16H2,1-5H3,(H2,34,40)(H,35,41)(H2,36,37,43);17-23H,6-16H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39);4-7,14,17-22H,8-13H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41);16-23H,1-15H2,(H2,32,38)(H,34,39)(H2,33,35,41);15-22H,5-14H2,1-4H3,(H2,32,38)(H,34,39)(H2,33,35,41);16-22H,6-15H2,1-5H3,(H2,30,36)(H,31,37)(H2,32,33,39);14-20H,4-13H2,1-3H3,(H2,30,36)(H,31,37)(H2,32,33,39);13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t18?,19?,20?,21-,22-,23-,24-,26+,33?;19-,20-,21-,22-,23-;18-,19-,20-,21-,22-;19-,20-,21-,22-,23-;15?,18-,19-,20-,21-,22-;18-,19-,20-,21-,22-;16-,17-,18-,19-,20-;15-,16-,17-,18-,20+/m00000000/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 4630.25 g/mol, XLogP of 19.56, 75 rotatable bonds, 31 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(cyclohexylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2-dimethylpropyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 160921361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).